Information card for entry 1529402

Structure parameters

• Common name: wd154
• Formula: C19 H20 Br N O
• Calculated formula: C19 H20 Br N O
• SMILES: Brc1ccc(C(=O)NC[C@@H]2[C@H](c3ccccc3)CCC2)cc1
• Title of publication: Cycloalkene Carbonitriles in Rhodium-Catalyzed 1,4-Addition and Formal Synthesis of Vabicaserin.
• Authors of publication: Dziechciejewski, Wojciech J.; Weber, Regina; Sowada, Oliver; Boysen, Mike M. K.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 17
• Pages of publication: 4132 - 4135
• a: 5.225 ± 0.0004 Å
• b: 13.44 ± 0.0011 Å
• c: 11.8487 ± 0.001 Å
• α: 90°
• β: 90.133 ± 0.002°
• γ: 90°
• Cell volume: 832.06 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No